CID 160685566

C116H123B2BrN18NaO14 — CID 160685566

IUPAC—
SMILESC.CC1(C)OB(c2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)OC1(C)C.CCn1ccc2c(C=O)ccnc21.CCn1ccc2c(CBr)ccnc21.CCn1ccc2c(CO)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.O=Cc1ccnc2[nH]ccc12.[B].[H-].[Na+]
InChIInChI=1S/2C27H26N4O3.C23H27BN2O5.C10H11BrN2.C10H12N2O.C10H10N2O.C8H6N2O.CH4.B.Na.H/c2*1-2-30-11-8-20-17(7-10-28-26(20)30)13-18-14-22-25(21-6-4-3-5-19(18)21)29-16-31(27(22)33)23-9-12-34-15-24(23)32;1-22(2)23(3,4)31-24(30-22)17-11-16-20(15-8-6-5-7-14(15)17)25-13-26(21(16)28)18-9-10-29-12-19(18)27;1-2-13-6-4-9-8(7-11)3-5-12-10(9)13;2*1-2-12-6-4-9-8(7-13)3-5-11-10(9)12;11-5-6-1-3-9-8-7(6)2-4-10-8;;;;/h2*3-8,10-11,14,16,23-24,32H,2,9,12-13,15H2,1H3;5-8,11,13,18-19,27H,9-10,12H2,1-4H3;3-6H,2,7H2,1H3;3-6,13H,2,7H2,1H3;3-7H,2H2,1H3;1-5H,(H,9,10);1H4;;;/q;;;;;;;;;+1;-1/t2*23-,24-;18-,19-;;;;;;;;/m000......../s1
InChIKeyZLTGDDBGWYHDSJ-YAFZAXPGSA-N
MW2117.89 g/mol
LogP14.95
Rot. Bonds17

About CID 160685566

CID 160685566 (PubChem CID 160685566) has the molecular formula C116H123B2BrN18NaO14 and a molecular weight of 2117.89 g/mol.

Molecular Properties

Compound NameCID 160685566
PubChem CID160685566
Molecular FormulaC116H123B2BrN18NaO14
Molecular Weight2117.89 g/mol
Exact Mass2115.87
IUPAC Name—
SMILESC.CC1(C)OB(c2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)OC1(C)C.CCn1ccc2c(C=O)ccnc21.CCn1ccc2c(CBr)ccnc21.CCn1ccc2c(CO)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.O=Cc1ccnc2[nH]ccc12.[B].[H-].[Na+]
InChIInChI=1S/2C27H26N4O3.C23H27BN2O5.C10H11BrN2.C10H12N2O.C10H10N2O.C8H6N2O.CH4.B.Na.H/c2*1-2-30-11-8-20-17(7-10-28-26(20)30)13-18-14-22-25(21-6-4-3-5-19(18)21)29-16-31(27(22)33)23-9-12-34-15-24(23)32;1-22(2)23(3,4)31-24(30-22)17-11-16-20(15-8-6-5-7-14(15)17)25-13-26(21(16)28)18-9-10-29-12-19(18)27;1-2-13-6-4-9-8(7-11)3-5-12-10(9)13;2*1-2-12-6-4-9-8(7-13)3-5-11-10(9)12;11-5-6-1-3-9-8-7(6)2-4-10-8;;;;/h2*3-8,10-11,14,16,23-24,32H,2,9,12-13,15H2,1H3;5-8,11,13,18-19,27H,9-10,12H2,1-4H3;3-6H,2,7H2,1H3;3-6,13H,2,7H2,1H3;3-7H,2H2,1H3;1-5H,(H,9,10);1H4;;;/q;;;;;;;;;+1;-1/t2*23-,24-;18-,19-;;;;;;;;/m000......../s1
InChIKeyZLTGDDBGWYHDSJ-YAFZAXPGSA-N
XLogP14.95
TPSA383.66 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002117.89
LogP ≤ 514.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160685566?
The IUPAC name of CID 160685566 (CID 160685566) is not available.
What is the SMILES notation for CID 160685566?
The canonical SMILES for CID 160685566 is C.CC1(C)OB(c2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)OC1(C)C.CCn1ccc2c(C=O)ccnc21.CCn1ccc2c(CBr)ccnc21.CCn1ccc2c(CO)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.O=Cc1ccnc2[nH]ccc12.[B].[H-].[Na+].
What is the InChIKey of CID 160685566?
The InChIKey is ZLTGDDBGWYHDSJ-YAFZAXPGSA-N. The full InChI is InChI=1S/2C27H26N4O3.C23H27BN2O5.C10H11BrN2.C10H12N2O.C10H10N2O.C8H6N2O.CH4.B.Na.H/c2*1-2-30-11-8-20-17(7-10-28-26(20)30)13-18-14-22-25(21-6-4-3-5-19(18)21)29-16-31(27(22)33)23-9-12-34-15-24(23)32;1-22(2)23(3,4)31-24(30-22)17-11-16-20(15-8-6-5-7-14(15)17)25-13-26(21(16)28)18-9-10-29-12-19(18)27;1-2-13-6-4-9-8(7-11)3-5-12-10(9)13;2*1-2-12-6-4-9-8(7-13)3-5-11-10(9)12;11-5-6-1-3-9-8-7(6)2-4-10-8;;;;/h2*3-8,10-11,14,16,23-24,32H,2,9,12-13,15H2,1H3;5-8,11,13,18-19,27H,9-10,12H2,1-4H3;3-6H,2,7H2,1H3;3-6,13H,2,7H2,1H3;3-7H,2H2,1H3;1-5H,(H,9,10);1H4;;;/q;;;;;;;;;+1;-1/t2*23-,24-;18-,19-;;;;;;;;/m000......../s1.
What are the key properties of CID 160685566?
CID 160685566 has a molecular weight of 2117.89 g/mol, XLogP of 14.95, 17 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160685566 is sourced from PubChem (CID 160685566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).